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Table 4
Electronic (EE), zero-point correction (ZPE), and total energies of molecules and radicals in the PCM using the B3LYP/6-311G+ (2df, 2p), M06/6-311G+ (2df, 2p), and M06(2X)/6-311G+ (2df, 2p) calculations.
| Molecules/Radicals | Energies in PCM(au) | ||||||||
|
|
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| B3LYP/6-311G+ (2df, 2p) | M06/6-311G+(2df, 2p) | M06-2X/6-311G+(2df, 2p) | |||||||
|
|
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| CH | –38.500256 | 0.006369 | –38.493887 | –38.459409 | 0.004841 | –38.454568 | –38.471209 | 0.005116 | –38.466093 |
| CO | –113.355883 | 0.005027 | –113.350856 | –113.292867 | 0.005017 | –113.287850 | –113.315707 | 0.005026 | –113.310681 |
| CH+CO | –151.856137 | 0.011396 | –151.844743 | –151.752276 | 0.009858 | –151.742418 | –151.786916 | 0.010142 | –151.776774 |
| P1 | –151.986476 | 0.018586 | –151.967890 | –151.892232 | 0.018655 | –151.873577 | –151.917561 | 0.018825 | –151.898736 |
| OH | –75.769780 | 0.008464 | –75.761316 | –75.728746 | 0.008515 | –75.720231 | –75.733899 | 0.008478 | –75.725421 |
| HCCO+OH | –227.756256 | 0.027050 | –227.729206 | –227.620978 | 0.027170 | –227.593808 | –227.651460 | 0.027303 | –227.624157 |
| TS | –227.822517 | 0.032551 | –227.789966 | –227.686249 | 0.033871 | –227.652378 | –227.712376 | 0.034018 | –227.678358 |
| P2 | –227.812631 | 0.035819 | –227.776812 | –227.698891 | 0.035814 | –227.663077 | –227.724791 | 0.035789 | –227.689002 |
| P3 | –227.835542 | 0.033385 | –227.802157 | –227.700092 | 0.035697 | –227.664395 | –227.726129 | 0.035801 | –227.690328 |
| NH2 | –55.912419 | 0.018659 | –55.893760 | –55.865411 | 0.019044 | –55.846367 | –55.873600 | 0.019128 | –55.854472 |
| HCCOOH+NH2 | –283.747961 | 0.052044 | –283.695917 | –283.565503 | 0.054741 | –283.510762 | –283.599729 | 0.054929 | –283.544800 |
| TS | –283.906825 | 0.062313 | –283.844512 | –283.729866 | 0.064801 | –283.665065 | –282.314762 | 0.070043 | –282.244719 |
| P4 | –283.933493 | 0.063029 | –283.870464 | –283.753253 | 0.065973 | –283.687280 | –283.798855 | 0.066990 | –283.731865 |
| P5 | –283.936056 | 0.063105 | –283.872951 | –283.756180 | 0.066183 | –283.689997 | –283.802147 | 0.066838 | –283.735309 |
| CH2 | –39.154415 | 0.016552 | –39.137863 | –39.120309 | 0.016512 | –39.103797 | –39.127458 | 0.016921 | –39.110537 |
| HC(NH2)COOH+CH2 | –323.090471 | 0.079657 | –323.010814 | –322.876489 | 0.082695 | –322.793794 | –322.929605 | 0.083759 | –322.845846 |
| TS | –323.203816 | 0.091814 | –323.112002 | –323.005074 | 0.090970 | –322.914104 | –323.064609 | 0.092892 | –322.971717 |
| P6 | –323.206470 | 0.092487 | –323.113983 | –323.008074 | 0.092022 | –322.916051 | –323.067516 | 0.093192 | –322.974324 |
| P7 | –323.219189 | 0.089796 | –323.129393 | –323.009253 | 0.091987 | –322.917266 | –323.068882 | 0.093443 | –322.975439 |
| OH | –75.769780 | 0.008464 | –75.761316 | –75.728746 | 0.008515 | –75.720231 | –75.733899 | 0.008478 | –75.725421 |
| CH2(NH2) CHCOOH+OH | –398.988969 | 0.098260 | –398.890709 | –398.737999 | 0.100502 | –398.637497 | –398.802781 | 0.101921 | –398.700860 |
| TS | –399.124368 | 0.111932 | –399.012436 | –398.895245 | 0.111680 | –398.783565 | –398.362221 | 0.113163 | –398.849058 |
| P8 | –399.126849 | 0.112356 | –399.014493 | –398.897713 | 0.112153 | –398.785560 | –398.964342 | 0.113904 | –398.850438 |
| P9 | –399.141162 | 0.109161 | –399.032001 | –398.898447 | 0.112628 | –398.785819 | –398.965424 | 0.114284 | –398.851140 |
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